3-amino-1-(piperazin-1-yl)propan-1-one dihydrochloride

• ChemBase ID: 259057
• Molecular Formular: C7H17Cl2N3O
• Molecular Mass: 230.13538
• Monoisotopic Mass: 229.07486754
• SMILES: C(=O)(N1CCNCC1)CCN.Cl.Cl
• Canonical SMILES: NCCC(=O)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C7H15N3O.2ClH/c8-2-1-7(11)10-5-3-9-4-6-10;;/h9H,1-6,8H2;2*1H
• InChIKey: VITWUKQLHRESKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-(piperazin-1-yl)propan-1-one dihydrochloride
• IUPAC Traditional name: 3-amino-1-(piperazin-1-yl)propan-1-one dihydrochloride
• Synonyms: 3-amino-1-(piperazin-1-yl)propan-1-one dihydrochloride

Database IDs

• MDL Number: MFCD11857930
• PubChem SID: 164314967
• PubChem CID: 42952486

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -7.014926
• LogD (pH = 7.4): -4.0781355
• Log P: -1.8059816
• Molar Refractivity: 43.0738 cm^3
• Polarizability: 17.160337 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): -0.849

Product Information

• Purity: 95%